1-(furan-2-carbonyl)-4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepane

• ChemBase编号: 605243
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)c2occc2)CCC1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(c(o1)C)CN1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C24H29N3O4/c1-16-14-22(29-4)17(2)13-19(16)23-25-20(18(3)31-23)15-26-8-6-9-27(11-10-26)24(28)21-7-5-12-30-21/h5,7,12-14H,6,8-11,15H2,1-4H3
• InChIKey: HAQTVVZKVUDIHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepane
• 别名: 1-(2-furoyl)-4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0006413
• LogD (pH = 7.4): 3.0233853
• Log P: 3.0799036
• 摩尔折射率: 129.8329 cm^3
• 极化性: 45.541042 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.91
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 4